CID 1225464

2-bromo-4,5-diethoxybenzonitrile

Structural Information

Molecular Formula
C11H12BrNO2
SMILES
CCOC1=C(C=C(C(=C1)C#N)Br)OCC
InChI
InChI=1S/C11H12BrNO2/c1-3-14-10-5-8(7-13)9(12)6-11(10)15-4-2/h5-6H,3-4H2,1-2H3
InChIKey
ZWUUIGRMTVSDRU-UHFFFAOYSA-N
Compound name
2-bromo-4,5-diethoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.00513 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.012406 144.8
[M+Na]+ 291.994348 158.8
[M-H]- 267.997854 149.7
[M+NH4]+ 287.038953 163.4
[M+K]+ 307.968288 147.8
[M+H-H2O]+ 252.002390 137.9
[M+HCOO]- 314.003331 165.4
[M+CH3COO]- 328.018981 206.1
[M+Na-2H]- 289.979796 150.8
[M]+ 269.00458142 160.5
[M]- 269.00567858 160.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.